7-chloro-N-ethyl-4-hydroxy-N-[2-(1H-pyrazol-1-yl)ethyl]quinoline-3-carboxamide

• ChemBase编号: 551926
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(C(=O)N(CCn2nccc2)CC)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: CCN(C(=O)c1cnc2c(c1O)ccc(c2)Cl)CCn1cccn1
• InChI: InChI=1S/C17H17ClN4O2/c1-2-21(8-9-22-7-3-6-20-22)17(24)14-11-19-15-10-12(18)4-5-13(15)16(14)23/h3-7,10-11H,2,8-9H2,1H3,(H,19,23)
• InChIKey: XTDUMHVNVRSDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-ethyl-4-hydroxy-N-[2-(1H-pyrazol-1-yl)ethyl]quinoline-3-carboxamide
• IUPAC传统名: 7-chloro-N-ethyl-4-hydroxy-N-[2-(pyrazol-1-yl)ethyl]quinoline-3-carboxamide
• 别名: 7-chloro-N-ethyl-4-hydroxy-N-[2-(1H-pyrazol-1-yl)ethyl]quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.883598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9654331
• LogD (pH = 7.4): 2.9520237
• Log P: 2.9657612
• 摩尔折射率: 103.3778 cm^3
• 极化性: 36.025894 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.82
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5